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ANALYTICONDISCOVERY-ZINC05415209

 MMsINC code: MMs00037196
Type: Neutral
Formula: C19H30N2O4S2
SMILES:   S(=O)(=O)(N1CC(CC)C(CC1)CC(=O)NCCSC)c1ccc(OC)cc1
InChI:   InChI=1/C19H30N2O4S2/c1-4-15-14-21(11-9-16(15)13-19(22)20-10-12-26-3)27(23,24)18-7-5-17(25-2)6-8-18/h5-8,15-16H,4,9-14H2,1-3H3,(H,20,22)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.591 g/mol  logS: -3.74089  SlogP: 2.6013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104248  Sterimol/B1: 2.50054  Sterimol/B2: 5.07352  Sterimol/B3: 6.59118
  Sterimol/B4: 6.7565  Sterimol/L: 18.9851 
 
 Surface and Volume Properties
  Accessible surface: 665.131  Positive charged surface: 452.985  Negative charged surface: 212.146  Volume: 388.125
  Hydrophobic surface: 501.905  Hydrophilic surface: 163.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.